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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.) |
Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed
Calculated vibrational frequencies ("theory" in table) are calculated at
ROHF/6-311G**
Calculated values were scaled by 0.9126.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 525 | -232 | 1.443 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 360 | -152 | 1.422 |
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 822 | 340 | 0.586 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 379 | 145 | 0.617 |
| C2H3+ | vinyl cation | 2 | A1 | 2217 | 2910 | 693 | 0.762 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 193 | -40 | 1.209 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 284 | -107 | 1.375 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 410 | -184 | 1.450 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1544 | -398 | 1.258 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1270 | -337 | 1.265 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 557 | -169 | 1.304 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 584 | 269 | 0.540 |